20141

Source:http://linkedlifedata.com/resource/chembl/compound/20141

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C23H31N3O5S/c1-11-19-18(12(2)28)22(29)26(19)20(23(30)31)21(11)32-15-9-17(25-10-15)14-5-3-13(4-6-14)16(24)7-8-27/h3-6,11-12,15-19,25,27-28H,7-10,24H2,1-2H3,(H,30,31)/t11-,12-,15+,16?,17-,18-,19-/m1/s1
chemicalCompound:standardIn...	IOSXCIWUUDRRHE-NIZWMFIQSA-N
chemicalCompound:canonicalS...	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(cc4)C(N)CCO
chemicalCompound:molecularF...	C23 H31 N3 O5 S
chemicalCompound:moleculeId	20141
chemicalCompound:mwFreebase	461.574
chemicalCompound:alogp	-3.26
chemicalCompound:hba	8
chemicalCompound:hbd	5
chemicalCompound:psa	161.41
chemicalCompound:rtb	8
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	4.268
chemicalCompound:acdLogP	-1.474
chemicalCompound:acdLogD	-4.757
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	461.574
chemicalCompound:acdMostBpk...	9.075
chemicalCompound:chemblId	CHEMBL277601
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:120141
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:activity	activity:875424, activity:875425, activity:875426, activity:875427, activity:875428, activity:875429, activity:875430